6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane

C33H29F10N9O3 — CID 142362486

IUPAC6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
SMILESCC.COCc1cc(OC(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1.FC1(F)CC(Oc2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cn2)C1
InChIInChI=1S/C16H13F5N4O2.C15H10F5N5O.C2H6/c1-15(17,18)14-24-23-13-6-22-12(7-25(13)14)11-4-3-10(27-16(19,20)21)5-9(11)8-26-2;16-14(17)5-9(6-14)26-12-4-1-8(7-21-12)10-2-3-11-22-23-13(15(18,19)20)25(11)24-10;1-2/h3-7H,8H2,1-2H3;1-4,7,9H,5-6H2;1-2H3
InChIKeyVVVRXHDUOYKYGJ-UHFFFAOYSA-N
MW789.63 g/mol
LogP8.36
Rot. Bonds8

About 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane

6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane (PubChem CID 142362486) has the molecular formula C33H29F10N9O3 and a molecular weight of 789.63 g/mol. Its IUPAC name is 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane.

Molecular Properties

Compound Name6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
PubChem CID142362486
Molecular FormulaC33H29F10N9O3
Molecular Weight789.63 g/mol
Exact Mass789.22
IUPAC Name6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
SMILESCC.COCc1cc(OC(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1.FC1(F)CC(Oc2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cn2)C1
InChIInChI=1S/C16H13F5N4O2.C15H10F5N5O.C2H6/c1-15(17,18)14-24-23-13-6-22-12(7-25(13)14)11-4-3-10(27-16(19,20)21)5-9(11)8-26-2;16-14(17)5-9(6-14)26-12-4-1-8(7-21-12)10-2-3-11-22-23-13(15(18,19)20)25(11)24-10;1-2/h3-7H,8H2,1-2H3;1-4,7,9H,5-6H2;1-2H3
InChIKeyVVVRXHDUOYKYGJ-UHFFFAOYSA-N
XLogP8.36
TPSA126.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.63
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane with MolForge

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Related Compounds

Mak-683
CID 121412508
Methyl substituted pyrazole, 27
CID 23648674
3-(4-Propan-2-yloxyphenyl)-6-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179257
6-(4-Propan-2-yloxyphenyl)-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179269
Lmtk3-IN-1
CID 138454301
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
2-(2,3-Difluorophenyl)-5-[[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]imidazo[4,5-d]pyridazine
CID 44216905
3-[6-(2-Methoxyethoxy)-3-pyridinyl]-2-methyl-8-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 52932517
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
US9580437, Example 57
CID 121432869

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane (CID 142362486) is 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane.
What is the SMILES notation for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The canonical SMILES for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane is CC.COCc1cc(OC(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1.FC1(F)CC(Oc2ccc(-c3ccc4nnc(C(F)(F)F)n4n3)cn2)C1.
What is the InChIKey of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The InChIKey is VVVRXHDUOYKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2.C15H10F5N5O.C2H6/c1-15(17,18)14-24-23-13-6-22-12(7-25(13)14)11-4-3-10(27-16(19,20)21)5-9(11)8-26-2;16-14(17)5-9(6-14)26-12-4-1-8(7-21-12)10-2-3-11-22-23-13(15(18,19)20)25(11)24-10;1-2/h3-7H,8H2,1-2H3;1-4,7,9H,5-6H2;1-2H3.
What are the key properties of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane has a molecular weight of 789.63 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane is sourced from PubChem (CID 142362486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).